1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid

C14H17N3O2 — CID 43325121

IUPAC1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C14H17N3O2/c1-4-5-12-13(14(18)19)15-16-17(12)11-7-9(2)6-10(3)8-11/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyYSXOZZTWXQSRIB-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.53
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid

1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid (PubChem CID 43325121) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
PubChem CID43325121
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C14H17N3O2/c1-4-5-12-13(14(18)19)15-16-17(12)11-7-9(2)6-10(3)8-11/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyYSXOZZTWXQSRIB-UHFFFAOYSA-N
XLogP2.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 82201038
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 82757686
1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid
CID 114260555
5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid
CID 43325169
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
CID 82198695
1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 104724485
1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 102854092
5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201048
5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039
1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid
CID 114250754
1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
CID 107584184

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid (CID 43325121) is 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1-c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is YSXOZZTWXQSRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-4-5-12-13(14(18)19)15-16-17(12)11-7-9(2)6-10(3)8-11/h6-8H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid?
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 43325121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).